高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (11): 2137.

• 研究论文 • 上一篇    下一篇

He-N2O的从头算势能面及振转能级

朱华1, 李绛1, 谢代前2, 鄢国森1   

  1. 1. 四川大学化学学院, 成都610064;
    2. 南京大学化学系, 南京210093
  • 收稿日期:2001-12-06 出版日期:2002-11-24 发布日期:2002-11-24
  • 通讯作者: 谢代前(1964年出生),男,博士,教授,博士生导师,主要从事分子激发态及动力学理论研究.E-mail:dqx ie@n ju.edu.cn E-mail:dqx ie@n ju.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29973027,20173036);教育部博士学科点基金;留学回国人员基金资助

Ab initio Potential Energy Surface and Rovibrational Spectra of He-N2O

ZHU Hua1, LI Jiang1, XIE Dai-Qian2, YAN Guo-Sen1   

  1. 1. College of Chemistry, Sichuan University, Chengdu 610064, China;
    2. Department of Chemistry, Nanjing University, Nanjing 210093, China
  • Received:2001-12-06 Online:2002-11-24 Published:2002-11-24

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摘要： 采用超分子MP4方法和较大的基组计算得到了He-N2O体系的分子间势能面,发现该势能面有3个极小值点,分别对应T形构型及两个线性He-ONN和He-NNO构型.同时采用离散变量表象方法预测了体系的振转能级,计算结果表明,MP4势能面支持5个振动束缚态.

关键词: He-N2O, 超分子方法, 势能面, 离散变量表象(DVR), 振动转动能级

Abstract: The intermolecular potential energy surface for He-N2O has been calculated by using the fourth-order M φller-Plesset(MP4) perturbation theory with a large basis set containing bond functions. The MP4 potential is found to have three minima corresponding to the T-shaped and the linear He-ONN and He-NNO structures. The ro-vibrational energy levels are calculated. The calculated results show that the MP4 potential supports five vibrational bound states

Key words: He-N2O, Supermolecule method, Potential energy surface, DVR, Rovibrational energy levels

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